MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00111549

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

O(C(=O)c1[nH]c2c(cc(cc2)C)c1NC(=O)CN1CCCCC1)CC

InChI:

InChI=1/C19H25N3O3/c1-3-25-19(24)18-17(14-11-13(2)7-8-15(14)20-18)21-16(23)12-22-9-5-4-6-10-22/h7-8,11,20H,3-6,9-10,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.039 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -3.86469	SlogP: 3.07742	Reactive groups: 0

Topological Properties
Globularity: 0.0584155	Sterimol/B1: 2.47873	Sterimol/B2: 3.60758	Sterimol/B3: 4.13156
Sterimol/B4: 9.68612	Sterimol/L: 16.9245

Surface and Volume Properties
Accessible surface: 632.264	Positive charged surface: 464.373	Negative charged surface: 163.261	Volume: 338.625
Hydrophobic surface: 526.176	Hydrophilic surface: 106.088

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00111550
ASINEX-ZINC00294027